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{
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{
"id": "mp-1180256",
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"structure_string": "Nd3 In3 Ni3\n1.0\n7.884715 0.045207 0.000022\n-3.903208 6.847466 0.000053\n0.000008 0.000031 3.793971\nNd In Ni\n3 3 3\ndirect\n0.331275 0.331343 0.500009 Nd\n0.671290 0.001399 0.500003 Nd\n0.001407 0.671384 0.500004 Nd\n0.664006 0.664001 0.999949 In\n0.336462 0.000159 0.000028 In\n0.000143 0.336468 0.999989 In\n0.998541 0.998496 0.000013 Ni\n0.665107 0.331821 0.000004 Ni\n0.331870 0.665029 0.000002 Ni\n",
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{
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"structure_string": "Nd6 Te8\n1.0\n-4.772627 4.772627 4.772627\n4.772627 -4.772627 4.772627\n4.772627 4.772627 -4.772627\nNd Te\n6 8\ndirect\n0.875000 0.250000 0.125000 Nd\n0.125000 0.875000 0.250000 Nd\n0.375000 0.625000 0.750000 Nd\n0.250000 0.125000 0.875000 Nd\n0.750000 0.375000 0.625000 Nd\n0.625000 0.750000 0.375000 Nd\n0.500000 0.000000 0.650025 Te\n0.150025 0.500000 0.000000 Te\n0.349975 0.349975 0.349975 Te\n0.000000 0.150025 0.500000 Te\n0.849975 0.849975 0.849975 Te\n0.000000 0.650025 0.500000 Te\n0.500000 0.000000 0.150025 Te\n0.650025 0.500000 0.000000 Te\n",
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"density": 7.203048481848892,
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"volume": 434.84298951274104,
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"formula_full": "Nd6 Te8",
"formula_reduced": "Nd3Te4",
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"updated_at": "2021-11-28T01:35:15.248000Z",
"spacegroup": 220
},
{
"id": "mp-1113739",
"created_at": "2022-09-04T14:41:05.879371Z",
"structure_string": "Na2 Li1 Nd1 Cl6\n1.0\n0.000000 5.232963 5.232963\n5.232963 0.000000 5.232963\n5.232963 5.232963 0.000000\nNa Li Nd Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.741422 0.258578 0.258578 Cl\n0.258578 0.258578 0.741422 Cl\n0.258578 0.741422 0.741422 Cl\n0.258578 0.741422 0.258578 Cl\n0.741422 0.258578 0.741422 Cl\n0.741422 0.741422 0.258578 Cl\n",
"nsites": 10,
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"elements": [
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"density": 2.3748348193748674,
"density_atomic": 0.03489209226476467,
"volume": 286.59788940482576,
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"formula_full": "Na2 Li1 Nd1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy": -42.53453158,
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"updated_at": "2021-11-28T01:35:11.125000Z",
"spacegroup": 225
},
{
"id": "mp-1174006",
"created_at": "2022-09-04T14:41:05.884550Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n-1.016729 4.811381 -1.151629\n-4.831754 -0.417433 5.991815\n5.329793 -0.109497 5.486400\nLi Mn Co O\n10 4 2 16\ndirect\n0.001516 0.876431 0.374644 Li\n0.998487 0.373568 0.875356 Li\n0.507132 0.700141 0.430947 Li\n0.506142 0.197118 0.933816 Li\n0.493860 0.052882 0.316183 Li\n0.492868 0.549860 0.819053 Li\n0.501436 0.941524 0.685677 Li\n0.500538 0.439493 0.182133 Li\n0.498565 0.308475 0.564323 Li\n0.499461 0.810507 0.067865 Li\n0.996300 0.500719 0.499693 Mn\n0.003699 0.749281 0.750308 Mn\n0.007448 0.000427 0.003857 Mn\n0.992552 0.249574 0.246143 Mn\n0.000000 0.625000 0.125001 Co\n0.000000 0.125000 0.625000 Co\n0.235726 0.954557 0.851178 O\n0.222383 0.460849 0.342226 O\n0.764273 0.295443 0.398822 O\n0.777616 0.789151 0.907774 O\n0.228522 0.701800 0.603222 O\n0.226630 0.204914 0.102636 O\n0.773370 0.045087 0.147364 O\n0.771475 0.548198 0.646778 O\n0.232271 0.850561 0.205019 O\n0.215989 0.340720 0.697117 O\n0.784011 0.909279 0.552883 O\n0.767730 0.399439 0.044981 O\n0.214838 0.106673 0.462555 O\n0.223074 0.602519 0.962748 O\n0.785162 0.143327 0.787445 O\n0.776925 0.647482 0.287252 O\n",
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"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
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"spacegroup": 2
},
{
"id": "mp-1182234",
"created_at": "2022-09-04T14:41:05.887907Z",
"structure_string": "Co4 Ge4\n1.0\n4.762582 3.714021 -2.514619\n-3.880038 3.482988 3.271543\n-0.014855 0.608800 3.748895\nCo Ge\n4 4\ndirect\n0.908791 0.731848 0.066326 Co\n0.980830 0.031419 0.303272 Co\n0.040215 0.520181 0.843151 Co\n0.559263 0.129345 0.993866 Co\n0.227278 0.302903 0.655235 Ge\n0.655786 0.657547 0.514620 Ge\n0.794971 0.221960 0.519386 Ge\n0.332868 0.904798 0.604144 Ge\n",
"nsites": 8,
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"density": 7.778360084835856,
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"volume": 112.35398106128709,
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"formula_full": "Co4 Ge4",
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"formula_anonymous": "AB",
"energy": -46.84417473,
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},
{
"id": "mp-999293",
"created_at": "2022-09-04T14:41:05.890131Z",
"structure_string": "Pd2 N2\n1.0\n2.936178 0.000000 0.000000\n0.000000 2.936178 0.000000\n0.000000 0.000000 5.705426\nPd N\n2 2\ndirect\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.750000 N\n0.000000 0.000000 0.250000 N\n",
"nsites": 4,
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"elements": [
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"volume": 49.18728342420873,
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"formula_full": "Pd2 N2",
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"spacegroup": 131
},
{
"id": "mp-24469",
"created_at": "2022-09-04T14:41:05.899451Z",
"structure_string": "Ca2 Al8 Si4 H4 O24\n1.0\n4.466806 2.576765 0.000000\n-4.466806 2.576765 0.000000\n0.000000 1.899105 19.321222\nCa Al Si H O\n2 8 4 4 24\ndirect\n0.094050 0.907563 0.749163 Ca\n0.907563 0.094050 0.249163 Ca\n0.195139 0.708602 0.357569 Al\n0.708602 0.195139 0.857569 Al\n0.332499 0.167938 0.998997 Al\n0.167938 0.332499 0.498997 Al\n0.664451 0.834325 0.999132 Al\n0.834325 0.664451 0.499132 Al\n0.466987 0.608119 0.640438 Al\n0.608119 0.466987 0.140438 Al\n0.391554 0.538194 0.854279 Si\n0.538194 0.391554 0.354279 Si\n0.288920 0.805933 0.143885 Si\n0.805933 0.288920 0.643885 Si\n0.708076 0.017727 0.438099 H\n0.017727 0.708076 0.938099 H\n0.290182 0.976558 0.561266 H\n0.976558 0.290182 0.061266 H\n0.890349 0.015190 0.447385 O\n0.015190 0.890349 0.947385 O\n0.108750 0.978432 0.550837 O\n0.978432 0.108750 0.050837 O\n0.869563 0.663885 0.319271 O\n0.663885 0.869563 0.819271 O\n0.105429 0.320220 0.678597 O\n0.320220 0.105429 0.178597 O\n0.503767 0.073170 0.330365 O\n0.073170 0.503767 0.830365 O\n0.588253 0.484719 0.051444 O\n0.484719 0.588253 0.551444 O\n0.396475 0.516313 0.938612 O\n0.516313 0.396475 0.438612 O\n0.353277 0.863396 0.059533 O\n0.863396 0.353277 0.559533 O\n0.627458 0.126838 0.946713 O\n0.126838 0.627458 0.446713 O\n0.538723 0.737228 0.177636 O\n0.737228 0.538723 0.677636 O\n0.445382 0.279600 0.820737 O\n0.279600 0.445382 0.320737 O\n0.952689 0.512676 0.167641 O\n0.512676 0.952689 0.667641 O\n",
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"formula_full": "Ca2 Al8 Si4 H4 O24",
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{
"id": "mp-696655",
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"structure_string": "Sb4 P6 H6 O18\n1.0\n7.375138 0.000000 0.000000\n3.230883 7.895717 0.000000\n1.675981 3.334666 8.603037\nSb P H O\n4 6 6 18\ndirect\n0.000248 0.488248 0.734939 Sb\n0.999752 0.511752 0.265061 Sb\n0.320931 0.844726 0.416432 Sb\n0.679069 0.155274 0.583568 Sb\n0.236926 0.109348 0.639118 P\n0.763074 0.890652 0.360882 P\n0.226668 0.216804 0.065160 P\n0.773332 0.783196 0.934840 P\n0.457584 0.500399 0.262411 P\n0.542416 0.499601 0.737589 P\n0.162448 0.009440 0.779699 H\n0.837552 0.990560 0.220301 H\n0.426121 0.154248 0.021492 H\n0.573879 0.845752 0.978508 H\n0.528122 0.503464 0.111692 H\n0.471878 0.496536 0.888308 H\n0.203859 0.057459 0.508460 O\n0.796141 0.942541 0.491540 O\n0.455507 0.055389 0.673686 O\n0.544493 0.944611 0.326314 O\n0.123695 0.313795 0.598433 O\n0.876305 0.686205 0.401567 O\n0.176633 0.063480 0.201199 O\n0.823367 0.936520 0.798801 O\n0.191487 0.390226 0.095279 O\n0.808513 0.609774 0.904721 O\n0.112191 0.258619 0.921103 O\n0.887809 0.741381 0.078897 O\n0.228941 0.592668 0.253295 O\n0.771059 0.407332 0.746705 O\n0.516577 0.298704 0.368377 O\n0.483423 0.701296 0.631623 O\n0.539280 0.615086 0.305475 O\n0.460720 0.384914 0.694525 O\n",
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"formula_full": "Sb4 P6 H6 O18",
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},
{
"id": "mp-1030505",
"created_at": "2022-09-04T14:41:05.911310Z",
"structure_string": "Te2 Mo1 W3 Se6\n1.0\n1.690827 -2.928598 0.000000\n1.690827 2.928598 0.000000\n0.000000 0.000000 38.480298\nTe Mo W Se\n2 1 3 6\ndirect\n0.000000 0.000000 0.706622 Te\n0.000000 0.000000 0.608465 Te\n0.000000 0.000000 0.093912 Mo\n0.000000 0.000000 0.469660 W\n0.333333 0.666667 0.281797 W\n0.333333 0.666667 0.657580 W\n0.000000 0.000000 0.324927 Se\n0.333333 0.666667 0.050960 Se\n0.333333 0.666667 0.426523 Se\n0.333333 0.666667 0.136885 Se\n0.333333 0.666667 0.512765 Se\n0.000000 0.000000 0.238652 Se\n",
"nsites": 12,
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"W",
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],
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"formula_full": "Te2 Mo1 W3 Se6",
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{
"id": "mp-1356909",
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"structure_string": "Li4 Mn4 P6 O24\n1.0\n-8.252332 0.000000 0.000000\n4.035881 7.273049 0.000000\n-0.110590 -4.523463 -7.549438\nLi Mn P O\n4 4 6 24\ndirect\n0.681974 0.743420 0.861017 Li\n0.261683 0.066833 0.872166 Li\n0.738317 0.933167 0.127834 Li\n0.318026 0.256580 0.138983 Li\n0.657237 0.351577 0.956868 Mn\n0.145234 0.851808 0.433115 Mn\n0.854766 0.148192 0.566885 Mn\n0.342763 0.648423 0.043132 Mn\n0.539151 0.048911 0.747101 P\n0.262082 0.464639 0.757508 P\n0.963540 0.746443 0.748130 P\n0.036460 0.253557 0.251870 P\n0.737918 0.535361 0.242492 P\n0.460849 0.951089 0.252899 P\n0.533896 0.841003 0.906157 O\n0.482704 0.506426 0.802745 O\n0.516179 0.176761 0.813793 O\n0.224749 0.469885 0.914226 O\n0.165403 0.789692 0.888967 O\n0.142435 0.257895 0.753200 O\n0.382894 0.024977 0.582161 O\n0.209219 0.619042 0.582319 O\n0.829343 0.532506 0.806811 O\n0.881734 0.886027 0.737781 O\n0.984453 0.795299 0.568668 O\n0.745949 0.124021 0.735052 O\n0.254051 0.875979 0.264948 O\n0.015547 0.204701 0.431332 O\n0.118266 0.113973 0.262219 O\n0.170657 0.467494 0.193189 O\n0.790781 0.380958 0.417681 O\n0.617106 0.975023 0.417839 O\n0.857565 0.742105 0.246800 O\n0.834597 0.210308 0.111033 O\n0.775251 0.530115 0.085774 O\n0.483821 0.823239 0.186207 O\n0.517296 0.493574 0.197255 O\n0.466104 0.158997 0.093843 O\n",
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"formula_full": "Li4 Mn4 P6 O24",
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}